Chemical Physics Letters ( IF 2.8 ) Pub Date : 2020-10-03 , DOI: 10.1016/j.cplett.2020.138060 Christian T. Haakansson , Timothy R. Corkish , Peter D. Watson , Allan J. McKinley , Duncan A. Wild
The gas phase anion photoelectron spectrum associated with the bromide-bromomethyl radical is presented. The stabilisation energy and electron binding energy, a property corresponding to the electron affinity of the neutral complex, are determined. Ab initio MP2 optimisations (with additional CCSD(T) energies) found two forms of the complex, a hydrogen bonded complex and a halogen bonded complex. The halogen bonded complex was found to exhibit symmetry and the hydrogen bonded complex exhibited symmetry. Comparison between the experimental data and the computational data allow conclusions to be drawn about the structure of the experimentally observed species.
中文翻译:
溴化物-溴甲基自由基二聚体配合物:阴离子光电子能谱和CCSD(T)计算
给出了与溴化物-溴甲基自由基相关的气相阴离子光电子能谱。确定稳定能和电子结合能,其为与中性络合物的电子亲和力相对应的性质。从头开始进行MP2优化(带有额外的CCSD(T)能量),发现了两种形式的配合物,即氢键配合物和卤素键配合物。发现卤素键配合物表现出 对称性和氢键配合物表现出 对称。实验数据和计算数据之间的比较允许得出关于实验观察到的物种的结构的结论。